CID 171990413

4-[[2-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid

Structural Information

Molecular Formula
C53H69N7O14
SMILES
CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CC3=CC=C(C=C3)O)O)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)OC)C(C)C)C
InChI
InChI=1S/C53H69N7O14/c1-7-8-10-15-42(62)54-39(29-44(64)65)48(67)58-46-31(4)74-53(72)45(30(2)3)57-49(68)40(27-34-18-22-36(73-6)23-19-34)59(5)52(71)41(28-32-13-11-9-12-14-32)60-43(63)25-24-37(51(60)70)55-47(66)38(56-50(46)69)26-33-16-20-35(61)21-17-33/h9,11-14,16-23,30-31,37-41,43,45-46,61,63H,7-8,10,15,24-29H2,1-6H3,(H,54,62)(H,55,66)(H,56,69)(H,57,68)(H,58,67)(H,64,65)
InChIKey
RKBKZQXWFCFRSG-UHFFFAOYSA-N
Compound name
4-[[2-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1027.4902 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1028.4975 314.2
[M+Na]+ 1050.4794 316.9
[M-H]- 1026.4829 307.8
[M+NH4]+ 1045.5240 312.5
[M+K]+ 1066.4534 294.6
[M+H-H2O]+ 1010.4875 285.7
[M+HCOO]- 1072.4884 312.5
[M+CH3COO]- 1086.5041 314.6
[M+Na-2H]- 1048.4649 327.7
[M]+ 1027.4897 331.4
[M]- 1027.4907 331.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.